REMARK Name = BDB042102 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.592 0.234 2.189 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.686 0.406 1.671 0.00 0.00 -0.295 N ATOM 3 C LIG 1 -0.993 0.695 0.268 0.00 0.00 +0.123 C ATOM 4 C LIG 1 -2.298 0.009 -0.180 0.00 0.00 +0.104 C ATOM 5 N LIG 1 -3.494 0.422 0.597 0.00 0.00 -0.289 NA ATOM 6 C LIG 1 -3.135 0.680 2.019 0.00 0.00 +0.104 C ATOM 7 C LIG 1 -1.825 0.036 2.507 0.00 0.00 +0.123 C ATOM 8 O LIG 1 0.812 -0.276 3.284 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 16 ATOM 9 N LIG 1 5.801 0.423 -0.798 0.00 0.00 -0.282 N ATOM 10 C LIG 1 5.061 -0.463 -0.029 0.00 0.00 +0.248 C ATOM 11 O LIG 1 5.323 -1.613 0.265 0.00 0.00 -0.270 OA ATOM 12 C LIG 1 3.855 0.252 0.402 0.00 0.00 +0.042 A ATOM 13 C LIG 1 3.947 1.569 -0.051 0.00 0.00 -0.018 A ATOM 14 C LIG 1 2.941 2.478 0.225 0.00 0.00 +0.006 A ATOM 15 C LIG 1 1.835 2.032 0.957 0.00 0.00 +0.013 A ATOM 16 C LIG 1 1.752 0.690 1.392 0.00 0.00 +0.038 A ATOM 17 C LIG 1 2.782 -0.217 1.134 0.00 0.00 +0.026 A ATOM 18 C LIG 1 5.238 1.766 -0.774 0.00 0.00 +0.144 C BRANCH 9 25 ATOM 19 O LIG 1 10.929 -1.544 -1.250 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 9.784 -1.103 -1.222 0.00 0.00 +0.219 C ATOM 21 N LIG 1 9.341 -0.352 -0.163 0.00 0.00 -0.255 N ATOM 22 H LIG 1 10.001 -0.217 0.591 0.00 0.00 +0.158 HD ATOM 23 C LIG 1 8.159 0.345 -0.058 0.00 0.00 +0.240 C ATOM 24 O LIG 1 7.980 1.127 0.876 0.00 0.00 -0.273 OA ATOM 25 C LIG 1 7.176 0.186 -1.228 0.00 0.00 +0.163 C ATOM 26 C LIG 1 7.382 -1.159 -1.924 0.00 0.00 +0.041 C ATOM 27 C LIG 1 8.828 -1.273 -2.380 0.00 0.00 +0.098 C ENDBRANCH 9 25 ENDBRANCH 1 16 BRANCH 5 28 ATOM 28 C LIG 1 -4.607 -0.563 0.468 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 C LIG 1 -5.909 -0.110 1.151 0.00 0.00 -0.026 A ATOM 30 C LIG 1 -6.726 -1.061 1.788 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -7.924 -0.678 2.397 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -8.320 0.656 2.369 0.00 0.00 +0.041 A ATOM 33 CL LIG 1 -9.796 1.126 3.120 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 -7.532 1.613 1.736 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -6.334 1.231 1.126 0.00 0.00 +0.007 A ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 -4.914 -0.951 -0.987 0.00 0.00 -0.026 A ATOM 37 C LIG 1 -4.907 -2.304 -1.368 0.00 0.00 +0.007 A ATOM 38 C LIG 1 -5.192 -2.675 -2.685 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -5.490 -1.698 -3.631 0.00 0.00 +0.041 A ATOM 40 CL LIG 1 -5.839 -2.157 -5.253 0.00 0.00 -0.084 Cl ATOM 41 C LIG 1 -5.506 -0.353 -3.275 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -5.221 0.019 -1.959 0.00 0.00 +0.007 A ENDBRANCH 28 36 ENDBRANCH 5 28 TORSDOF 5